Brachystemidine A
PubChem CID: 10892118
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| Compound Synonyms | Brachystemidine A, CHEBI:69771, [(5S)-5-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate, ((5S)-5-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl)methyl 1H-pyrrole-2-carboxylate, CHEMBL1813224, Q27138113, 436807-92-0 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-5-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C15H18N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPMLAWBYBLOCCU-KZUDCZAMSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Brachystemidine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 306.122 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5365534181818175 |
| Inchi | InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-7-10(8-21-14)9-22-15(19)11-3-2-6-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3/t13?,14-/m0/s1 |
| Smiles | COC1CCC(=O)N1[C@@H]2C=C(CO2)COC(=O)C3=CC=CN3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients